Information card for entry 7226620

Structure parameters

• Formula: C41.5 H109.2 Er K1.3 N8.3 Na3.2 O108.6 P2 W22
• Calculated formula: C20 Er K N4 Na2 O100.5 P2 W22
• SMILES: C(=O)([C@@H]1CCCN1)[O-].[K+].O=C([C@H]1NCCC1)[O-].O.O.O.N1CCC[C@H]1C(=O)[O-].N1CCC[C@H]1C(=O)[O-].O=[W]1234O[W]567(=O)[O]83P39=[O]%10[W]%11%12(=O)(=[O][Er]%13%14%15%16%17([O]=[W]%18%19%20(=O)[O]3[W](=O)(O5)(O[W](=O)(O4)(O[W]3(O1)(O[W]14(=O)([O]9[W](=O)(=[O]%13)(O3)(O%20)O1)O[W]8(O2)(=O)(O6)O[W]%10(=O)(=[O]%14)(O4)O%12)=O)O%18)(O%11)O%19)[O]=[W]123(=O)[O]4=P56[O]8[W]9%10%11(=O)O[W]%12(=O)(O[W]%13(=O)(O5)(O[W]5(=O)(O9)O[W]9(=O)(O%10)O[W]%10%14(=O)([O]6[W](=O)(=[O]%16)(O9)(O[W](=O)(=[O]%15)(O5)O%13)O%10)O[W]8(=O)(O%11)(O%12)O[W]4(=O)(=[O]%17)(O%14)O3)O2)O1)O7.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: On chirality induction in the crystalline solid-containing sandwich-type [Ln(α-PW11O39)2]11−polyoxotungstate and proline
• Authors of publication: Iijima, Jun; Naruke, Haruo; Sanji, Takanobu
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 94
• Pages of publication: 91494
• a: 12.841 ± 0.0004 Å
• b: 13.2876 ± 0.0004 Å
• c: 19.8313 ± 0.0006 Å
• α: 103.579 ± 0.0009°
• β: 93.9442 ± 0.0008°
• γ: 97.6353 ± 0.0009°
• Cell volume: 3242.39 ± 0.17 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No